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NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

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Tags: Biology, Chemistry, CUDA, GeForce RTX 2080 Ti, Machine learning, Molecular dynamics, Molecular simulation, Neural networks, nVidia, Package

January 23, 2022 by hgpu

KernelSkill: A Multi-Agent Framework for GPU Kernel Optimization

KernelSkill: A Multi-Agent Framework for GPU Kernel Optimization

MSKernelBench & CUDAMaster

Making LLMs Optimize Multi-Scenario CUDA Kernels Like Experts

EvoScientist: Harness Vibe Research with Self-evolving AI Scientists

EvoScientist: Towards Multi-Agent Evolving AI Scientists for End-to-End Scientific Discovery

RepoLaunch: Automating Build and Test Pipeline of Code Repositories on ANY Language and ANY Platform

RepoLaunch: Automating Build & Test Pipeline of Code Repositories on ANY Language and ANY Platform

RepoLaunch: Automating Build and Test Pipeline of Code Repositories on ANY Language and ANY Platform

RepoLaunch: Automating Build & Test Pipeline of Code Repositories on ANY Language and ANY Platform

CONCUR: a benchmark designed to evaluate multithreaded Java code generated by LLMs

CONCUR: Benchmarking LLMs for Concurrent Code Generation

HIPRT: Ray Tracing using HIP

Ray Tracing using HIP

MXFP4 Training Support Codebase

Practical FP4 Training for Large-Scale MoE Models on Hopper GPUs

CUDA Agent: Large-Scale Agentic RL for High-Performance CUDA Kernel Generation

CUDA Agent: Large-Scale Agentic RL for High-Performance CUDA Kernel Generation

CUDABench: Benchmarking LLMs for Text-to-CUDA Generation

CUDABench: Benchmarking LLMs for Text-to-CUDA Generation

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